TABLE OF CONTENTS
ABINIT/mkpwind_k [ Functions ]
NAME
mkpwind_k
FUNCTION
Make plane wave index at k point for basis at second k point,
needed to compute overlaps $\langle u_{k,n}|u_{k+b,n}\rangle$
as appear in Berry phase derived quantities
COPYRIGHT
Copyright (C) 2003-2017 ABINIT group This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt . For the initials of contributors, see ~abinit/doc/developers/contributors.txt.
INPUTS
dk(3)=real vector difference of ket kpt - bra kpt dtset <type(dataset_type)>=all input variables in this dataset fnkpt=number of kpts in full BZ fkptns=kpts in full BZ gmet(3,3)=metric in reciprocal space indkk_f2ibz(fnkpt,6)=information on folding from FBZ to IBZ (see initberry or initorbmag) ikpt=index of bra k pt ikpt1=index of neighbour ket k pt kg(3,dtset%mpw*dtset%mkmem)=planewave basis data kgindex(dtset%nkpt)= index of kg per kpt mpi_enreg=information about MPI parallelization npw_k=number of planewaves at k symrec(3,3,nsym) = symmetries in reciprocal space in terms of reciprocal space primitive translations
OUTPUT
pwind_k1(dtset%mpw)=output index of ikpt1 basis states refered to ikpt
SIDE EFFECTS
TODO
NOTES
PARENTS
chern_number
CHILDREN
kpgsph
SOURCE
51 #if defined HAVE_CONFIG_H 52 #include "config.h" 53 #endif 54 55 #include "abi_common.h" 56 57 subroutine mkpwind_k(dk,dtset,fnkpt,fkptns,gmet,indkk_f2ibz,ikpt,ikpt1,& 58 & kg,kgindex,mpi_enreg,npw_k,pwind_k1,symrec) 59 60 use defs_basis 61 use defs_abitypes 62 use defs_datatypes 63 use m_xmpi 64 use m_errors 65 use m_profiling_abi 66 67 use m_fftcore, only : kpgsph 68 69 !This section has been created automatically by the script Abilint (TD). 70 !Do not modify the following lines by hand. 71 #undef ABI_FUNC 72 #define ABI_FUNC 'mkpwind_k' 73 !End of the abilint section 74 75 implicit none 76 77 !Arguments ------------------------------------ 78 !scalars 79 integer,intent(in) :: fnkpt,ikpt,ikpt1,npw_k 80 type(dataset_type),intent(in) :: dtset 81 type(MPI_type), intent(inout) :: mpi_enreg 82 83 !arrays 84 integer,intent(in) :: indkk_f2ibz(fnkpt,6),kg(3,dtset%mpw*dtset%mkmem),kgindex(dtset%nkpt) 85 integer,intent(in) :: symrec(3,3,dtset%nsym) 86 integer,intent(out) :: pwind_k1(dtset%mpw) 87 real(dp),intent(in) :: dk(3),fkptns(3,fnkpt),gmet(3,3) 88 89 !Local variables ------------------------- 90 !scalars 91 integer :: exchn2n3d,idum1,ikg1,ipw,istwf_k,isym,isym1,jpw,npw_k1 92 real(dp) :: ecut_eff 93 94 !arrays 95 integer,allocatable :: kg1_k(:,:) 96 real(dp) :: dg(3),dum33(3,3),kpt1(3),iadum(3),iadum1(3) 97 98 ! *********************************************************************** 99 100 ABI_ALLOCATE(kg1_k,(3,dtset%mpw)) 101 102 ecut_eff = dtset%ecut*(dtset%dilatmx)**2 103 exchn2n3d = 0 ; istwf_k = 1 ; ikg1 = 0 104 105 ! Build basis sphere of plane waves for the nearest neighbour of the k-point 106 107 kg1_k(:,:) = 0 108 kpt1(:) = dtset%kptns(:,ikpt1) 109 call kpgsph(ecut_eff,exchn2n3d,gmet,ikg1,ikpt1,istwf_k,kg1_k,kpt1,1,mpi_enreg,dtset%mpw,npw_k1) 110 111 ! 112 ! Deal with symmetry transformations 113 ! 114 115 ! bra k-point k(b) and IBZ k-point kIBZ(b) related by 116 ! k(b) = alpha(b) S(b)^t kIBZ(b) + G(b) 117 ! where alpha(b), S(b) and G(b) are given by indkk_f2ibz 118 ! 119 ! For the ket k-point: 120 ! k(k) = alpha(k) S(k)^t kIBZ(k) + G(k) - GBZ(k) 121 ! where GBZ(k) takes k(k) to the BZ 122 ! 123 124 isym = indkk_f2ibz(ikpt,2) 125 isym1 = indkk_f2ibz(ikpt1,2) 126 127 ! Construct transformed G vector that enters the matching condition: 128 ! alpha(k) S(k)^{t,-1} ( -G(b) - GBZ(k) + G(k) ) 129 130 dg(:) = -indkk_f2ibz(ikpt,3:5) & 131 & -nint(-fkptns(:,ikpt) - dk(:) - tol10 + & 132 & fkptns(:,ikpt1)) & 133 & +indkk_f2ibz(ikpt1,3:5) 134 135 iadum(:) = MATMUL(TRANSPOSE(dtset%symrel(:,:,isym1)),dg(:)) 136 137 dg(:) = iadum(:) 138 139 ! Construct S(k)^{t,-1} S(b)^{t} 140 141 dum33(:,:) = MATMUL(TRANSPOSE(dtset%symrel(:,:,isym1)),symrec(:,:,isym)) 142 143 ! Construct alpha(k) alpha(b) 144 145 pwind_k1(:) = 0 146 do ipw = 1, npw_k 147 148 ! NOTE: the bra G vector is taken for the sym-related IBZ k point, 149 ! not for the FBZ k point 150 iadum(:) = kg(:,kgindex(ikpt) + ipw) 151 152 ! to determine r.l.v. matchings, we transformed the bra vector 153 ! Rotation 154 iadum1(:)=0 155 do idum1=1,3 156 iadum1(:)=iadum1(:)+dum33(:,idum1)*iadum(idum1) 157 end do 158 iadum(:)=iadum1(:) 159 iadum(:) = iadum(:) + dg(:) 160 161 do jpw = 1, npw_k1 162 iadum1(1:3) = kg1_k(1:3,jpw) 163 if ( (iadum(1) == iadum1(1)).and. & 164 & (iadum(2) == iadum1(2)).and. & 165 & (iadum(3) == iadum1(3)) ) then 166 pwind_k1(ipw) = jpw 167 ! write(std_out,'(a,2i4)')'JWZ debug : bg ipw == jpw ',ipw,jpw 168 exit 169 end if 170 end do 171 end do 172 173 ABI_DEALLOCATE(kg1_k) 174 175 end subroutine mkpwind_k